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Nonempirical Modeling of Interactions of Fe2O2 and Fe2O4 Clusters with H2 and O2 Moleculesстатья
- Авторы: Bozhenko K.V., Utenyshev A.N., Gutsev L.G., Gutsev G.L., Aldoshin S.M.
- Журнал: Russian Journal of Inorganic Chemistry
- Том: 68
- Номер: 10
- Год издания: 2023
- Издательство: Maik Nauka/Interperiodica Publishing
- Местоположение издательства: Russian Federation
- Первая страница: 1453
- Последняя страница: 1459
- Оригинальные версии: Неэмпирическое моделирование взаимодействия кластеров Fe2O2 и Fe2O4 с молекулами H2 И O2
- DOI: 10.1134/s0036023623601757
- Аннотация: Quantum-chemical calculations of the geometric and electronic structures of compounds formedby the interaction of Fe2O2 and Fe2O4 clusters with diatomic H2 and O2 molecules in the gas phase have beenperformed by the density functional theory method in the generalized gradient approximation using the triple-zeta basis set. The trends in changes in the binding energy of H2 and O2 molecules with Fe2O2 and Fe2O4clusters depending on the number of oxygen atoms have been found. It has been demonstrated that in two ofthe four reactions considered, the total spins of the initial reagents and final products do not coincide, that is,spin relaxation occurs. It has been concluded that nanoparticles based on Fe2O4 clusters can be used as sensorsfor detecting H2 and O2 molecules.
- Добавил в систему: Алдошин Сергей Михайлович